Compound Detail

CHEMBL4173205

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Cc1ccc2c(c1)[I+]c1ccccc1-2.O=S(=O)([O-])C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173205
Phase	Preclinical
Structure Type	MOL
InChI Key	HHBULMJVTRSYGE-UHFFFAOYSA-M
Parent Compound	CHEMBL4300787
Active Moiety	CHEMBL4300787

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.1

MW (Da)

0.10

ALogP

HBA

HBD

0.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.21

IC50 1 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.64	6.64	230.0	1
G-protein coupled receptor 3 CHEMBL4523856	EC50	5.21	5.21	6120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	230.0	nM	6.64	Growth inhibition of CQ-sensitive GFP-fused Plasmodium falciparum D10 after 90 h...	29269132
G-protein coupled receptor 3	EC50	=	6120.0	nM	5.21	Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in...	37541631

PubMed	DOI	Target Context	# Activities
29269132	10.1016/j.ejmech.2017.10.010	Unchecked	26
29269132	10.1016/j.ejmech.2017.10.010	Pseudomonas aeruginosa	6
29269132	10.1016/j.ejmech.2017.10.010	Acinetobacter baumannii	6
29269132	10.1016/j.ejmech.2017.10.010	Klebsiella pneumoniae	5
29269132	10.1016/j.ejmech.2017.10.010	Escherichia coli	3
29269132	10.1016/j.ejmech.2017.10.010	Staphylococcus aureus	3
37541631	10.1016/j.bmcl.2023.129427	G-protein coupled receptor 3	2
29269132	10.1016/j.ejmech.2017.10.010	Enterococcus faecium	1
29269132	10.1016/j.ejmech.2017.10.010	No relevant target	1
29269132	10.1016/j.ejmech.2017.10.010	Mycobacterium tuberculosis	1
29269132	10.1016/j.ejmech.2017.10.010	Plasmodium falciparum	1
29269132	10.1016/j.ejmech.2017.10.010	HepG2	1

Data from ChEMBL 36 via Core Engine